2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methyl-N-[(3S)-2-oxooxolan-3-yl]benzimidazol-1-ium-5-carboxamide

C21H24ClN8O4+ — CID 53257347

IUPAC2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methyl-N-[(3S)-2-oxooxolan-3-yl]benzimidazol-1-ium-5-carboxamide
SMILESCCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](C)c2ccc(C(=O)N[C@H]3CCOC3=O)cc21
InChIInChI=1S/C21H23ClN8O4/c1-3-30-13-8-10(19(31)26-11-6-7-34-21(11)33)4-5-12(13)29(2)14(30)9-25-20(32)15-17(23)28-18(24)16(22)27-15/h4-5,8,11H,3,6-7,9H2,1-2H3,(H5-,23,24,25,26,28,31,32)/p+1/t11-/m0/s1
InChIKeyQFGQELWVHJOKNT-NSHDSACASA-O
MW487.93 g/mol
LogP0.07
Rot. Bonds6

About 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methyl-N-[(3S)-2-oxooxolan-3-yl]benzimidazol-1-ium-5-carboxamide

2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methyl-N-[(3S)-2-oxooxolan-3-yl]benzimidazol-1-ium-5-carboxamide (PubChem CID 53257347) has the molecular formula C21H24ClN8O4+ and a molecular weight of 487.93 g/mol. Its IUPAC name is 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methyl-N-[(3S)-2-oxooxolan-3-yl]benzimidazol-1-ium-5-carboxamide.

Molecular Properties

Compound Name2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methyl-N-[(3S)-2-oxooxolan-3-yl]benzimidazol-1-ium-5-carboxamide
PubChem CID53257347
Molecular FormulaC21H24ClN8O4+
Molecular Weight487.93 g/mol
Exact Mass487.16
IUPAC Name2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methyl-N-[(3S)-2-oxooxolan-3-yl]benzimidazol-1-ium-5-carboxamide
SMILESCCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](C)c2ccc(C(=O)N[C@H]3CCOC3=O)cc21
InChIInChI=1S/C21H23ClN8O4/c1-3-30-13-8-10(19(31)26-11-6-7-34-21(11)33)4-5-12(13)29(2)14(30)9-25-20(32)15-17(23)28-18(24)16(22)27-15/h4-5,8,11H,3,6-7,9H2,1-2H3,(H5-,23,24,25,26,28,31,32)/p+1/t11-/m0/s1
InChIKeyQFGQELWVHJOKNT-NSHDSACASA-O
XLogP0.07
TPSA171.13 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.93
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methyl-N-[(3S)-2-oxooxolan-3-yl]benzimidazol-1-ium-5-carboxamide?
The IUPAC name of 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methyl-N-[(3S)-2-oxooxolan-3-yl]benzimidazol-1-ium-5-carboxamide (CID 53257347) is 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methyl-N-[(3S)-2-oxooxolan-3-yl]benzimidazol-1-ium-5-carboxamide.
What is the SMILES notation for 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methyl-N-[(3S)-2-oxooxolan-3-yl]benzimidazol-1-ium-5-carboxamide?
The canonical SMILES for 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methyl-N-[(3S)-2-oxooxolan-3-yl]benzimidazol-1-ium-5-carboxamide is CCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](C)c2ccc(C(=O)N[C@H]3CCOC3=O)cc21.
What is the InChIKey of 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methyl-N-[(3S)-2-oxooxolan-3-yl]benzimidazol-1-ium-5-carboxamide?
The InChIKey is QFGQELWVHJOKNT-NSHDSACASA-O. The full InChI is InChI=1S/C21H23ClN8O4/c1-3-30-13-8-10(19(31)26-11-6-7-34-21(11)33)4-5-12(13)29(2)14(30)9-25-20(32)15-17(23)28-18(24)16(22)27-15/h4-5,8,11H,3,6-7,9H2,1-2H3,(H5-,23,24,25,26,28,31,32)/p+1/t11-/m0/s1.
What are the key properties of 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methyl-N-[(3S)-2-oxooxolan-3-yl]benzimidazol-1-ium-5-carboxamide?
2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methyl-N-[(3S)-2-oxooxolan-3-yl]benzimidazol-1-ium-5-carboxamide has a molecular weight of 487.93 g/mol, XLogP of 0.07, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methyl-N-[(3S)-2-oxooxolan-3-yl]benzimidazol-1-ium-5-carboxamide is sourced from PubChem (CID 53257347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).